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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CHNCH2 (2H-Azirine)
1A' CS
1910171554
InChI=1S/C2H3N/c1-2-3-1/h1H,2H2 INChIKey=NTJMGOWFGQXUDY-UHFFFAOYSA-N
BLYP/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.8760 |
-0.1579 |
0.0000 |
|
-0.5957 |
-0.6614 |
0.0000 |
| C2 |
0.0000 |
0.7472 |
0.0000 |
|
-0.4577 |
0.5907 |
0.0000 |
| C3 |
0.6658 |
-0.5441 |
0.0000 |
|
0.8595 |
-0.0223 |
0.0000 |
| H4 |
0.0469 |
1.8344 |
0.0000 |
|
-1.0864 |
1.4788 |
0.0000 |
| H5 |
1.0451 |
-0.9739 |
0.9259 |
|
1.4226 |
-0.1298 |
0.9259 |
| H6 |
1.0451 |
-0.9739 |
-0.9259 |
|
1.4226 |
-0.1298 |
-0.9259 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
| N1 |
|
1.2596 |
1.5893 |
2.1957 |
2.2833 |
2.2833 |
| C2 |
1.2596 |
|
1.4528 |
1.0881 |
2.2162 |
2.2162 |
| C3 |
1.5893 |
1.4528 |
| 2.4576 |
1.0890 |
1.0890 |
| H4 |
2.1957 |
1.0881 |
2.4576 |
| 3.1209 |
3.1209 |
| H5 |
2.2833 |
2.2162 |
1.0890 |
3.1209 |
| 1.8518 |
| H6 |
2.2833 |
2.2162 |
1.0890 |
3.1209 |
1.8518 |
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Maximum atom distance is 3.1209Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
71.335 |
|
N1 |
C3 |
C2 |
48.665 |
|
C2 |
N1 |
C3 |
60.000 |
|
C2 |
C3 |
N1 |
48.665 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H4 |
138.411 |
|
N1 |
C3 |
H5 |
115.705 |
|
N1 |
C3 |
H6 |
115.705 |
|
C2 |
C3 |
H5 |
120.693 |
|
C2 |
C3 |
H6 |
120.693 |
|
C3 |
C2 |
H4 |
150.254 |
|
H5 |
C3 |
H6 |
116.474 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.